3-Amino-2-benzylpropanoic acid

Base Information

• Chemical Name: 3-Amino-2-benzylpropanoic acid
• CAS No.: 95598-13-3
• Molecular Formula: C10H13NO2
• Molecular Weight: 179.219
• Hs Code.: 2922499990
• NSC Number: 127007
• DSSTox Substance ID: DTXSID90298934
• Nikkaji Number: J398.901A
• Mol file: 95598-13-3.mol

Synonyms:95598-13-3;3-amino-2-benzylpropanoic acid;2-(Aminomethyl)-3-phenylpropionic Acid;2-AMINOMETHYL-3-PHENYL-PROPIONIc acid;2-(aminomethyl)-3-phenylpropanoic acid;2-Aminomethyl-3-phenylpropionic acid;3-AMINO-2-BENZYLPROPIONIC ACID;MFCD01549677;NSC127007;Oprea1_876232;SCHEMBL558159;DTXSID90298934;DJYVEBBGKNAHKE-UHFFFAOYSA-N;VDA59813;2-(Aminomethyl)-3-phenylpropionicAcid;AKOS009269475;AB09206;AB34723;AB34725;NSC-127007;3-amino-2-(phenylmethyl)propanoic acid;AS-31234;SY005517;FT-0763101;EN300-84867

Chemical Property of 3-Amino-2-benzylpropanoic acid

Chemical Property:

• Vapor Pressure: 8.25E-05mmHg at 25°C
• Melting Point: 128 °C(Solv: chloroform (67-66-3))
• Refractive Index: 1.564
• Boiling Point: 327.3°Cat760mmHg
• PKA: 3.65±0.16(Predicted)
• Flash Point: 151.8°C
• PSA: 63.32000
• Density: 1.164g/cm³
• LogP: 1.58890
• Storage Temp.: 2-8°C
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

98%min ^*data from raw suppliers

2-Aminomethyl-3-phenylpropionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(CN)C(=O)O

Technology Process of 3-Amino-2-benzylpropanoic acid

There total 26 articles about 3-Amino-2-benzylpropanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

diethyl 2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-(phenylmethyl)butanedioate (943321-35-5) → (+/-)-α-benzyl-β-aminopropionic acid (95598-13-3)

Guidance literature:

With hydrogenchloride; acetic acid; In water; at 120 ℃; for 48h;

Reference yield: 90.0%

2-(2'-cyano-3'-phenylpropyl)-1H-isoindole-1,3(2H)-dione (120539-98-2) → (+/-)-α-benzyl-β-aminopropionic acid (95598-13-3)

Guidance literature:

With hydrogenchloride; Heating;

DOI:10.1016/S0040-4039(00)82095-X

Reference yield: 89.0%

C29H23N3NiO3 (1315487-61-6) → (+/-)-α-benzyl-β-aminopropionic acid (95598-13-3)

Guidance literature:

With hydrogenchloride; water; In methanol; at 20 ℃; for 0.5h;

DOI:10.1021/jo200971k

upstream raw materials:

2-bromomethyl-3-phenyl-propionic acid

ethyl benzylidenecyanoacetate

formic acid

cinnamylamine

Downstream raw materials:

3-amino-2-benzylpropionic acid ethyl ester

Refernces

• 1、 Lin, Daizong,Lv, Li,Wang, Jiang,Ding, Xiao,Jiang, Hualiang,Liu, Hong. "Preparation of α-alkyl-β-amino acids via β-alanine Ni(II) complex". experimental part. p. 6649 - 6656. Retrieved 2011/10/18.
• 2、 -. "INHIBITORS OF Akt ACTIVITY". Page/Page column 59. . Retrieved 2010/11/27.